2,5-Di-tert-butylhydroquinone

Product Information

Molecular Formula:
C14H22O2
Molecular Weight:
222.3
Description
A selective inhibitor of endoplasmic reticulum Ca2+-ATPase.
Synonyms
2,5-Di-tert-butylbenzene-1,4-diol; DTBHQ; Dibug; Santovar O; 2,5-Di-t-butylhydroquinone
IUPAC Name
2,5-ditert-butylbenzene-1,4-diol
Canonical SMILES
CC(C)(C)C1=CC(=C(C=C1O)C(C)(C)C)O
InChI
InChI=1S/C14H22O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8,15-16H,1-6H3
InChI Key
JZODKRWQWUWGCD-UHFFFAOYSA-N
Boiling Point
321 °C
Melting Point
213-214 °C
Flash Point
216°C
Purity
≥ 98 %. (HPLC)
Density
1.012 g/cm3
Solubility
Soluble in methanol and organic solvents
Appearance
White solid
Application
Antioxidants
Storage
Store at room temperature.
Refractive Index
1.52
Stability
Stable. Incompatible with oxidizing agents.
LogP
3.69280

Safety Information

Hazards
H302:
Harmful if swallowed.
H315:
Causes skin irritation.
H319:
Causes serious eye irritation.
Precautionary Statement
P261, P264, P270, P271, P272, P273, P280, P301+P310, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P333+P313, P337+P313, P362, P363, P391, P403+P233, P405, and P501
Signal Word
Danger

Computed Properties

XLogP3
4.6
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
Exact Mass
222.161979940 g/mol
Monoisotopic Mass
222.161979940 g/mol
Topological Polar Surface Area
40.5Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
208
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes

Patents

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CN-114014765-A Method and catalyst for preparing 1-amino-2-propanol 2021-12-02
JP-2022043096-A Resin composition, method for manufacturing cured relief pattern, and semiconductor device 2021-12-01

Literatures

PMID Publication Date Title Journal
33049310 2021-04-01 Evaluation of a multiplexed, multispecies nuclear receptor assay for chemical hazard assessment Toxicology in vitro : an international journal published in association with BIBRA
22458924 2012-10-01 Effect of methoxychlor on Ca(2+) movement and viability in MDCK renal tubular cells Basic & clinical pharmacology & toxicology
22845469 2012-10-01 Effect of diindolylmethane on Ca2+ homeostasis and viability in PC3 human prostate cancer cells Journal of receptor and signal transduction research
22892582 2012-09-28 Identifying the sarco(endo)plasmic reticulum Ca2+ ATPase (SERCA) as a potential target for hypericin--a theoretical study Physical chemistry chemical physics : PCCP
22579810 2012-09-01 Investigation of 2,6-diisopropylphenol (propofol)-evoked Ca2+ movement and cell death in human glioblastoma cells Toxicology in vitro : an international journal published in association with BIBRA
22480511 2012-05-15 Carvacrol-induced [Ca2+]i rise and apoptosis in human glioblastoma cells Life sciences
21995587 2012-04-01 3,3'-Diindolylmethane alters Ca2+ homeostasis and viability in MG63 human osteosarcoma cells Basic & clinical pharmacology & toxicology
22425810 2012-03-01 Effect of m-3m3FBS on Ca2+ handling and viability in OC2 human oral cancer cells Acta physiologica Hungarica
21982847 2012-02-01 A porous Cu/LDPE composite for copper-containing intrauterine contraceptive devices Acta biomaterialia
21903454 2011-12-01 FT-IR, FT-Raman spectra, density functional computations of the vibrational spectra and molecular conformational analysis of 2,5-di-tert-butyl-hydroquinone Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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